2-(1-Trifluoromethyl-2-nitroethyl)cyclopentanone

Base Information

• Chemical Name: 2-(1-Trifluoromethyl-2-nitroethyl)cyclopentanone
• CAS No.: 112091-99-3
• Molecular Formula: C₈H₁₀F₃NO₃
• Molecular Weight: 225.168
• DSSTox Substance ID: DTXSID40549307
• Mol file: 112091-99-3.mol

Synonyms:112091-99-3;2-(1-TRIFLUOROMETHYL-2-NITROETHYL)CYCLOPENTANONE;2-(1,1,1-Trifluoro-3-nitropropan-2-yl)cyclopentan-1-one;Cyclopentanone,2-[2,2,2-trifluoro-1-(nitromethyl)ethyl]-;2-[2,2,2-trifluoro-1-(nitromethyl)ethyl]cyclopentanone;DTXSID40549307;AKOS017345072;2-(1,1,1-Trifluoro-3-nitropropan-2-yl)cyclopentanone

Chemical Property of 2-(1-Trifluoromethyl-2-nitroethyl)cyclopentanone

Chemical Property:

• Boiling Point: 105-107 °C(Press: 3 Torr)
• PKA: 7.49±0.58(Predicted)
• PSA: 62.89000
• Density: 1.352±0.06 g/cm3(Predicted)
• LogP: 2.33400
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 225.06127767
• Heavy Atom Count: 15
• Complexity: 271

Purity/Quality:

98%min ^*data from raw suppliers

2-(1-TRIFLUOROMETHYL-2-NITROETHYL)CYCLOPENTANONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(C(=O)C1)C(C[N+](=O)[O-])C(F)(F)F

Technology Process of 2-(1-Trifluoromethyl-2-nitroethyl)cyclopentanone

There total 4 articles about 2-(1-Trifluoromethyl-2-nitroethyl)cyclopentanone which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 70.0%

1-(N-piperidino)cyclopentene (1614-92-2) + (E)-3,3,3-trifluoro-1-nitroprop-1-ene (371-96-0,37468-00-1) → C16H21F6N3O4 + 2-(2-trifluoromethyl-1-nitroethyl)cyclopentanone (112091-99-3)

Guidance literature:

In dichloromethane; at 20 ℃; for 2h;

DOI:10.1016/j.jfluchem.2006.03.017

Reference yield: 56.0%

(E)-3,3,3-trifluoro-1-nitroprop-1-ene (371-96-0,37468-00-1) + cyclopentanone (120-92-3) → 2-(2-trifluoromethyl-1-nitroethyl)cyclopentanone (112091-99-3)

Guidance literature:

With lithium hexamethyldisilazane; In tetrahydrofuran; at -78 - 20 ℃;

DOI:10.1016/j.jfluchem.2006.03.017

Reference yield: 20.0%

(E)-3,3,3-trifluoro-1-nitroprop-1-ene (371-96-0,37468-00-1) + 1-tert-butyldimethylsilyloxycyclopentene (68081-15-2) → 2-(2-trifluoromethyl-1-nitroethyl)cyclopentanone (112091-99-3)

Guidance literature:

With tetrabutyl ammonium fluoride; In dichloromethane; at 20 ℃;

DOI:10.1016/j.jfluchem.2006.03.017

upstream raw materials:

1-(N-morpholino)cyclopent-1-ene

1,1,1-trifluoro-2-diazo-3-nitropropane

1-(N-piperidino)cyclopentene

(E)-3,3,3-trifluoro-1-nitroprop-1-ene

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